Table 1 Heats of formation and addition positions for C50X2 (X=H, F)

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Table 1 Heats of formation and addition positions for C50X2 (X=H, F)
This Journal is © The Owner Societies 2002
Paper Ref: B206653J (Electronic Supplementary Information)
0.35
0.24
0.22
LUMO-HOMO gap(a.u.)
0.30
IP/EA(a.u.)
(a)
IP
EA
C50
0.15
0.10
0.20
(a)
0.18
C50
0.16
0.14
0.12
1.45
1.50
1.55
1.60
1.65
1.45
1.50
heat of formation (a.u.)
1.55
1.60
1.65
heat of formation(a.u.)
0.24
0.35
LUMO-HOMO gap(a.u.)
IP/EA(a.u.)
0.22
0.30
(b)
IP
EA
0.20
C50
0.15
0.20
0.18
(b)
C50
0.16
0.14
0.10
1.30
1.35
1.40
1.45
1.50
1.55
1.60
0.12
1.30
1.65
heat of formation(a.u.)
1.35
1.40
1.45
1.50
1.55
1.60
1.65
heat of formation(a.u.)
Fig. S1 Dependence of the ionization potential (IP), electron affinity (EA) and the HOMO-LUMO energy gap on the
heat of formation of (a) C50H2 and (b) C50F2 calculated at AM1 level.
1
This Journal is © The Owner Societies 2002
C50H2-78
0.030
0.025
0.020
1.5
oscillator strength
oscillator strength
2.0
1.0
0.015
0.010
0.005
0.000
400
0.5
450
500
550
600
650
700
wavelength(nm)
0.0
200
250
300
350
wavelength(nm)
2.5
2.0
C50F2-78
0.040
0.030
oscillator strength
oscillator strength
0.035
1.5
1.0
0.025
0.020
0.015
0.010
0.005
0.000
400
450
0.5
500
550
600
650
wavelength(nm)
0.0
200
250
300
350
wavelength(nm)
Fig. S2 Calculated electronic spectra of C50X2 (X=H, F) by ZINDO method.
2

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